sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.970 Å
X-ray
2006-05-11
| Name: | Orf1a polyprotein |
|---|---|
| ID: | Q692E5_CVHSA |
| AC: | Q692E5 |
| Organism: | SARS coronavirus TJF |
| Reign: | Viruses |
| TaxID: | 284672 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 38.443 |
|---|---|
| Number of residues: | 27 |
| Including | |
| Standard Amino Acids: | 27 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.727 | 550.125 |
| % Hydrophobic | % Polar |
|---|---|
| 33.13 | 66.87 |
| According to VolSite | |
| HET Code: | F3F |
|---|---|
| Formula: | C16H8F3N3O2S |
| Molecular weight: | 363.314 g/mol |
| DrugBank ID: | DB07743 |
| Buried Surface Area: | 52.42 % |
| Polar Surface area: | 97.08 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 1 |
| Rings: | 3 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 6 |
| X | Y | Z |
|---|---|---|
| -22.7767 | -40.2358 | 2.27512 |
Image generated by PoseView
Represent the protein/ligand binding mode, centered on the ligand
Dashed lines represents hydrogen bonds and metal interactions
Green residue labels for amino acids with hydrophobic contacts (green lines) to the ligand
| Ligand | Protein | Interaction | |||
|---|---|---|---|---|---|
| Atom | Atom | Residue | Distance (Å) | Angle (°) | Type |
| FAX | CB | LEU- 27 | 4.09 | 0 | Hydrophobic |
| FAV | CD2 | LEU- 27 | 4 | 0 | Hydrophobic |
| NAQ | OD1 | ASN- 142 | 3.18 | 122.79 | H-Bond (Ligand Donor) |
| FAX | CB | CYS- 145 | 3.61 | 0 | Hydrophobic |
| CAD | CE | MET- 165 | 3.85 | 0 | Hydrophobic |
| CAH | CB | GLU- 166 | 4.14 | 0 | Hydrophobic |
| SAO | CB | GLU- 166 | 4.32 | 0 | Hydrophobic |
| CAB | CG | PRO- 168 | 3.89 | 0 | Hydrophobic |
| CAE | CG | GLN- 189 | 3.76 | 0 | Hydrophobic |
| CAC | CG | GLN- 192 | 3.69 | 0 | Hydrophobic |
